Table 1.
admetSAR3.0 | admetSAR2.0 | ADMETlab2.0 | SwissADME | vNN-ADMET | pkCSM | ADMET-AI | ADMETboost | ProTOX-II | Danish QSAR Models | |
---|---|---|---|---|---|---|---|---|---|---|
Endpoints | ||||||||||
Basic property | 18 | 6 | 30 | 28 | 0 | 7 | 8 | 9 | 9 | 0 |
ADME | 39 | 24 | 23 | 9 | 9 | 19 | 22 | 16 | 0 | 2 |
Human health toxicity | 43 | 21 | 23 | 0 | 6 | 8 | 18 | 4 | 17 | 48 |
Ecological risk | 16 | 5 | 4 | 0 | 0 | 2 | 0 | 0 | 0 | 4 |
Cosmetic risk | 9 | 3 | 3 | 1 | 0 | 1 | 1 | 0 | 0 | 7 |
Total | +++++ | +++ | ++++ | ++ | ++ | ++ | +++ | ++ | ++ | +++ |
Functions | ||||||||||
Search | √ | √ | √ | |||||||
Optimization | √ | √ | ||||||||
Prediction | +++++ | +++ | ++++ | +++ | +++ | ++ | ++++ | + | +++ | +++ |
Batch evaluation | +++ | + | ++ | +++ | + | ++ | +++ | - | - | - |
Application domain | √ | √ | √ | √ | √ | |||||
Speed (1000 molecules) | 12s | 315s | 96s | 1830s | 2411s | 1910s | 101s | - | - | - |